ACCESSION: MSBNK-Chubu_Univ-UT001842
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.86; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylethanolamine 16:0-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₈₀NO₈P
CH$EXACT_MASS: 745.56216
CH$SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28-
CH$LINK: INCHIKEY QRLWPEYQYHTNGC-HYOGKJQXSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: liver

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 34.07 min (in paper: 33.9 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 744.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0029000000-d8e8ebc782607e036aca
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2-
  309.11 1 [fa(20:1)-H]- 309.2793554319 -547 C20H37O2-
  434.03 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -545 C21H41NO6P-
  452.17 1 [lyso_PE(16:0,-)]- 452.2777142502 -237 C21H43NO7P-
  488.19 1 [lyso_PE(-,20:1)-H2O]- 488.3140997565 -253 C25H47NO6P-
  506.19 1 [lyso_PE(-,20:1)]- 506.3246644428 -265 C25H49NO7P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  255.08 389.4 220
  256.18 30.9 17
  281.18 37.8 21
  283.23 19.7 11
  290.72 11.7 7
  295.66 6.4 4
  309.11 1767.0 999
  310.24 218.8 124
  315.23 17.4 10
  415.91 9.2 5
  434.03 14.7 8
  445.10 6.4 4
  452.17 143.6 81
  488.19 5.2 3
  506.19 37.3 21
  653.58 13.5 8
  670.39 8.5 5
  680.65 162.0 92
//